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Compile Data Set for Download or QSAR

Found 1263 hits Enz. Inhib. hit(s) with Target = 'Nitric oxide synthase, brain' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS


J Med Chem 54: 2039-48 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065807
PNG
(CHEMBL552825 | N-(3-Aminomethyl-phenyl)-furan-2-ca...)
Show SMILES NCc1cccc(c1)N=C(N)c1ccco1
Show InChI InChI=1S/C12H13N3O/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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6.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50095181
PNG
(CHEMBL96680 | N-(3-Aminomethyl-phenyl)-furan-2-car...)
Show SMILES NCc1cccc(NC(=N)c2ccco2)c1
Show InChI InChI=1S/C12H13N3O/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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6.30n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065843
PNG
(CHEMBL553081 | CHEMBL555715 | N-(3-Aminomethyl-phe...)
Show SMILES NCc1cccc(c1)N=C(N)c1cccs1
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50095172
PNG
(CHEMBL262040 | N-(3-Aminomethyl-phenyl)-thiophene-...)
Show SMILES NCc1cccc(NC(=N)c2cccs2)c1
Show InChI InChI=1S/C12H13N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-7H,8,13H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271464
PNG
(CHEMBL455310 | N-(3-Aminomethyl-phenyl)-2-fluoro-a...)
Show SMILES NCc1cccc(NC(=N)CF)c1
Show InChI InChI=1S/C9H12FN3/c10-5-9(12)13-8-3-1-2-7(4-8)6-11/h1-4H,5-6,11H2,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065813
PNG
(CHEMBL555584 | N-(3-Aminomethyl-phenyl)-2-fluoro-a...)
Show SMILES NCc1cccc(c1)N=C(N)CF
Show InChI InChI=1S/C9H12FN3/c10-5-9(12)13-8-3-1-2-7(4-8)6-11/h1-4H,5-6,11H2,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271363
PNG
(CHEMBL476988 | N-(3-Aminomethyl-phenyl)-2-methylsu...)
Show SMILES CSCC(=N)Nc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3S/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065823
PNG
(CHEMBL555794 | N-(3-Aminomethyl-phenyl)-2-methylsu...)
Show SMILES CSCC(N)=Nc1cccc(CN)c1
Show InChI InChI=1S/C10H15N3S/c1-14-7-10(12)13-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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11n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM190667
PNG
(nNOS inhibitor, 5)
Show SMILES CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
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13n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50330882
PNG
(CHEMBL1277951 | CHEMBL594682 | N1-((3R,4R)-4-((6-a...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
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US Patent
14n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50225106
PNG
((2S)-2-amino-5-{[(E)-amino(nitroimino)methyl]amino...)
Show SMILES N[C@@H](CCCNC(N)=N[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
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15n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271882
PNG
(2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ET...)
Show SMILES NC(=N)SCCc1ccc(CCSC(N)=N)cc1
Show InChI InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
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16n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50330883
PNG
(CHEMBL1233715 | CHEMBL1277952 | N1-((3R,4S)-4-((6-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20-/m0/s1
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17.7n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50255363
PNG
(CHEMBL517995 | N1-{(+/-)-4'-[(6''-amino-4''-methyl...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
Show InChI InChI=1S/C21H31N5/c1-16-11-19(26-21(22)12-16)13-18-14-24-15-20(18)25-10-9-23-8-7-17-5-3-2-4-6-17/h2-6,11-12,18,20,23-25H,7-10,13-15H2,1H3,(H2,22,26)/t18-,20+/m0/s1
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24n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50341682
PNG
(6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
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25n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50055281
PNG
(2-Ethyl-isothiourea | CHEMBL321691 | ETHYLISOTHIOU...)
Show SMILES CCSC(N)=N
Show InChI InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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29n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271827
PNG
(2-Isopropyl-isothiourea | CHEMBL483091 | S-ISOPROP...)
Show SMILES CC(C)SC(N)=N
Show InChI InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
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37n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM190668
PNG
(nNOS inhibitor, 6)
Show SMILES CN(C)CCCc1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-9-17(21-18(19)10-14)7-6-16-11-15(12-20-13-16)5-4-8-22(2)3/h9-13H,4-8H2,1-3H3,(H2,19,21)
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37n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50341684
PNG
(6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...)
Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)
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38n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50138977
PNG
(CHEMBL419740 | N-(3-Aminomethyl-phenyl)-acetamidin...)
Show SMILES CC(=N)Nc1cccc(CN)c1
Show InChI InChI=1S/C9H13N3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H2,11,12)
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40n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065833
PNG
(CHEMBL542432 | N-(4-Aminomethyl-phenyl)-acetamidin...)
Show SMILES CC(N)=Nc1ccc(CN)cc1
Show InChI InChI=1S/C9H13N3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,6,10H2,1H3,(H2,11,12)
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40n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065842
PNG
(CHEMBL540048 | N-(4-{[3-(1-Imino-ethyl)-benzylamin...)
Show SMILES CC(N)=Nc1ccc(CNCc2cccc(c2)C(C)=N)cc1
Show InChI InChI=1S/C18H22N4/c1-13(19)17-5-3-4-16(10-17)12-21-11-15-6-8-18(9-7-15)22-14(2)20/h3-10,19,21H,11-12H2,1-2H3,(H2,20,22)
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42n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271316
PNG
(CHEMBL482699 | N-(3-{[3-(1-Imino-ethyl)-benzylamin...)
Show SMILES CC(=N)Nc1cccc(CNCc2cccc(c2)C(C)=N)c1
Show InChI InChI=1S/C18H22N4/c1-13(19)17-7-3-5-15(9-17)11-21-12-16-6-4-8-18(10-16)22-14(2)20/h3-10,19,21H,11-12H2,1-2H3,(H2,20,22)
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42n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50328814
PNG
((+/-)-6-((4-(2-(3-fluorophenethylamino)ethoxy)pyrr...)
Show SMILES Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1
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50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, brain


(Homo sapiens (human)-Rattus norvegicus (rat))
BDBM50127041
PNG
(CHEMBL297372 | N-((4S)-4-amino-5-{[2-(2-aminoethyl...)
Show SMILES NCCc1ccccc1NC[C@@H](N)CCCNC(=N)N[N+]([O-])=O
Show InChI InChI=1S/C14H25N7O2/c15-8-7-11-4-1-2-6-13(11)19-10-12(16)5-3-9-18-14(17)20-21(22)23/h1-2,4,6,12,19H,3,5,7-10,15-16H2,(H3,17,18,20)/t12-/m0/s1
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50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against neuronal nitric oxide synthase


J Med Chem 46: 5700-11 (2003)

Checked by Author
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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52n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of nNOS


J Med Chem 54: 2039-48 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50093349
PNG
(CHEMBL3586664)
Show SMILES CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Show InChI InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
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55n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50065848
PNG
(CHEMBL539793 | N-(4-Methylaminomethyl-phenyl)-acet...)
Show SMILES CNCc1ccc(cc1)N=C(C)N
Show InChI InChI=1S/C10H15N3/c1-8(11)13-10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3,(H2,11,13)
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56n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.


J Med Chem 41: 2858-71 (1998)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50272045
PNG
(CHEMBL496134 | N-(3-Methylaminomethyl-phenyl)-acet...)
Show SMILES CNCc1cccc(NC(C)=N)c1
Show InChI InChI=1S/C10H15N3/c1-8(11)13-10-5-3-4-9(6-10)7-12-2/h3-6,12H,7H2,1-2H3,(H2,11,13)
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56n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50093341
PNG
(CHEMBL3586658)
Show SMILES CN(CCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H24N4/c1-13-10-15(20-17(19)11-13)7-6-14-4-3-5-16(12-14)21(2)9-8-18/h3-5,10-12H,6-9,18H2,1-2H3,(H2,19,20)
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56n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM152712
PNG
(4-methyl-6-[2-(5-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
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59n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM152713
PNG
(4-methyl-6-[2-(6-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
Show InChI InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)
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64n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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70n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured ...


J Med Chem 58: 1067-88 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, brain


(Homo sapiens (human)-Rattus norvegicus (rat))
BDBM50136949
PNG
((4R)-4-[((2S)-2-amino-5-{[(Z)-imino(nitroamino)met...)
Show SMILES N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)NC1CNC(C1)C(N)=O
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6?,7-,8?/m0/s1
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74n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against neuronal nitric oxide synthase


J Med Chem 46: 5700-11 (2003)

Checked by Author
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM190665
PNG
(nNOS inhibitor, 3)
Show SMILES CN1CCN(CC1)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25N5/c1-14-9-16(21-18(19)10-14)4-3-15-11-17(13-20-12-15)23-7-5-22(2)6-8-23/h9-13H,3-8H2,1-2H3,(H2,19,21)
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84n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM29234
PNG
(CHEMBL481815 | US9090589, 6 | aminopyridine-pyrrol...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
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US Patent
85n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50341678
PNG
(6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...)
Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
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85n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM190666
PNG
(nNOS inhibitor, 4)
Show SMILES CN1CCC(CC1)c1cncc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H26N4/c1-14-9-18(22-19(20)10-14)4-3-15-11-17(13-21-12-15)16-5-7-23(2)8-6-16/h9-13,16H,3-8H2,1-2H3,(H2,20,22)
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89n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for ...


J Med Chem 59: 4913-25 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50014715
PNG
(CHEMBL3262024)
Show SMILES Cc1cc(N)nc(CCc2cncc(c2)C(CN)Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)
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90n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS


J Med Chem 57: 4382-96 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM152711
PNG
(4-methyl-6-[2-(3-{methyl[2-(methylamino)ethyl]amin...)
Show SMILES CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
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98n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50255194
PNG
(CHEMBL481465 | N1-{(+/-)-4'-[(6''-amino-4''-methyl...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1
Show InChI InChI=1S/C13H23N5/c1-9-4-11(18-13(15)5-9)6-10-7-16-8-12(10)17-3-2-14/h4-5,10,12,16-17H,2-3,6-8,14H2,1H3,(H2,15,18)/t10-,12+/m0/s1
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98n/an/an/an/an/an/an/an/a



Northwestern University; The Regents of the University of California

US Patent


Assay Description
Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal ni...


US Patent US9090589 (2015)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50271883
PNG
(2-(4-Carbamimidoylsulfanylmethyl-benzyl)-isothiour...)
Show SMILES NC(=N)SCc1ccc(CSC(N)=N)cc1
Show InChI InChI=1S/C10H14N4S2/c11-9(12)15-5-7-1-2-8(4-3-7)6-16-10(13)14/h1-4H,5-6H2,(H3,11,12)(H3,13,14)
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100n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50240715
PNG
((S)-2-Amino-5-but-3-enimidoylamino-pentanoic acid ...)
Show SMILES CC=CC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1S/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,4,7H,3,5-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
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100n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM21961
PNG
((2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)...)
Show SMILES N[C@@H](CCCN=C(N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
Show InChI InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
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100n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)

More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50341681
PNG
(4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...)
Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
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103n/an/an/an/an/an/an/an/a



University of California, Irvine



Assay Description
Inhibition assay using nitric oxide synthases.


Biochemistry 49: 10803-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50093348
PNG
(CHEMBL3586663)
Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
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105n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50093342
PNG
(CHEMBL3586659)
Show SMILES CN(CCCN)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H26N4/c1-14-11-16(21-18(20)12-14)8-7-15-5-3-6-17(13-15)22(2)10-4-9-19/h3,5-6,11-13H,4,7-10,19H2,1-2H3,(H2,20,21)
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109n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50093350
PNG
(CHEMBL3586657)
Show SMILES CN(C)CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C19H28N4/c1-15-12-17(21-19(20)13-15)9-8-16-6-5-7-18(14-16)23(4)11-10-22(2)3/h5-7,12-14H,8-11H2,1-4H3,(H2,20,21)
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111n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay


Citation and Details
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (human))
BDBM50058459
PNG
(2-Ethyl-1-phenyl-isothiourea; hydriodide | CHEMBL4...)
Show SMILES CCSC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
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120n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).


J Med Chem 40: 1901-5 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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